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Diverse subset selection
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Ana

Joined: 15 May 2014
Posts: 1

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Link to postPosted: Tue Jul 15, 2014 12:21 pmPost subject: k-means Reply with quote

Hi,
I am trying to cluster a 30000 database based on the ECFP dissimilarity. I want to get 10% of the most representative compounds, using K-means cluster method. Although, when I type:

/Applications/ChemAxon/JChem/bin/jklustor  USEF_chemical_library_std_smiles.smiles -c kmeans:3000 -d ecfp > results.txt

It stays there forever and I never get an output. What am I doing wrong?
Ana
Gabor
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Joined: 29 May 2005
Posts: 317

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Link to postPosted: Fri Jul 18, 2014 5:54 pmPost subject: Reply with quote

Dear Ana,

 

Would the sphere exclusion method suitable for the diverse selection?

 

Regards,

Gabor

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